N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline

C14H12BrFINO — CID 79768476

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
SMILESCOc1ccc(CNc2ccc(F)cc2I)cc1Br
InChIInChI=1S/C14H12BrFINO/c1-19-14-5-2-9(6-11(14)15)8-18-13-4-3-10(16)7-12(13)17/h2-7,18H,8H2,1H3
InChIKeyFGNLDUAQLWRMQK-UHFFFAOYSA-N
MW436.06 g/mol
LogP4.81
Rot. Bonds4

About N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline

N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 79768476) has the molecular formula C14H12BrFINO and a molecular weight of 436.06 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
PubChem CID79768476
Molecular FormulaC14H12BrFINO
Molecular Weight436.06 g/mol
Exact Mass434.91
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
SMILESCOc1ccc(CNc2ccc(F)cc2I)cc1Br
InChIInChI=1S/C14H12BrFINO/c1-19-14-5-2-9(6-11(14)15)8-18-13-4-3-10(16)7-12(13)17/h2-7,18H,8H2,1H3
InChIKeyFGNLDUAQLWRMQK-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.06
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 81436731
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxyphenol
CID 28939098
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
5-[(2-bromo-5-fluoroanilino)methyl]-2-methoxyphenol
CID 107633247
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline (CID 79768476) is N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline is COc1ccc(CNc2ccc(F)cc2I)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is FGNLDUAQLWRMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFINO/c1-19-14-5-2-9(6-11(14)15)8-18-13-4-3-10(16)7-12(13)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline has a molecular weight of 436.06 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 79768476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).